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Synthesis and Molecular Structure of 99 Tc Corroles
Author(s) -
Einrem Rune F.,
Braband Henrik,
Fox Thomas,
VazquezLima Hugo,
Alberto Roger,
Ghosh Abhik
Publication year - 2016
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201605015
Subject(s) - time dependent density functional theory , crystallography , component (thermodynamics) , crystal structure , chemistry , materials science , computational chemistry , physics , density functional theory , quantum mechanics
The first 99 Tc corroles have been synthesized and fully characterized. A single‐crystal X‐ray structure of a 99 TcO triarylcorrole revealed nearly identical geometry parameters as the corresponding ReO structure. A significant spectral shift between the Soret maxima of TcO (410–413 nm) and ReO (438–441 nm) corroles was observed and, based on two‐component spin–orbit ZORA TDDFT calculations, ascribed to relativistic effects in the Re case. The syntheses reported herein potentially pave the way toward 99m Tc‐porphyrinoid‐based radiopharmaceuticals.